1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol

C17H25NO3 — CID 80714789

IUPAC1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CNC1CC2CCC1O2
InChIInChI=1S/C17H25NO3/c1-11-4-3-5-12(2)17(11)20-10-13(19)9-18-15-8-14-6-7-16(15)21-14/h3-5,13-16,18-19H,6-10H2,1-2H3
InChIKeyVTUJZSIVGAMUFU-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.95
Rot. Bonds6

About 1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol

1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol (PubChem CID 80714789) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol
PubChem CID80714789
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CNC1CC2CCC1O2
InChIInChI=1S/C17H25NO3/c1-11-4-3-5-12(2)17(11)20-10-13(19)9-18-15-8-14-6-7-16(15)21-14/h3-5,13-16,18-19H,6-10H2,1-2H3
InChIKeyVTUJZSIVGAMUFU-UHFFFAOYSA-N
XLogP1.95
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
1-(2,6-dimethylphenoxy)-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 60632624
1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 80721044
1-[(2,2-dimethylcyclopentyl)amino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 79856512
1-(2,6-dimethylphenoxy)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79352285
1-octoxy-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol
CID 80716044
1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 63296307
1-(2-methoxy-5-methylphenyl)-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethanol
CID 80719513
1-anilino-3-(2,6-dimethylphenoxy)propan-2-ol
CID 60903981
1-[(2,4-dimethylcyclohexyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 63995477
1-(2,6-dimethylphenoxy)-3-(2-methylbutylamino)propan-2-ol
CID 62692017
1-(2,6-dimethylphenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633561

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol (CID 80714789) is 1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol is Cc1cccc(C)c1OCC(O)CNC1CC2CCC1O2.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol?
The InChIKey is VTUJZSIVGAMUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-4-3-5-12(2)17(11)20-10-13(19)9-18-15-8-14-6-7-16(15)21-14/h3-5,13-16,18-19H,6-10H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol?
1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol has a molecular weight of 291.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol is sourced from PubChem (CID 80714789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).